3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide

C16H22ClNOS — CID 3379555

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide
SMILESO=C(CCSCc1ccccc1Cl)NC1CCCCC1
InChIInChI=1S/C16H22ClNOS/c17-15-9-5-4-6-13(15)12-20-11-10-16(19)18-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,10-12H2,(H,18,19)
InChIKeyGCAQPJWNQNPCAU-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.41
Rot. Bonds6

About 3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide

3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide (PubChem CID 3379555) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide
PubChem CID3379555
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide
SMILESO=C(CCSCc1ccccc1Cl)NC1CCCCC1
InChIInChI=1S/C16H22ClNOS/c17-15-9-5-4-6-13(15)12-20-11-10-16(19)18-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,10-12H2,(H,18,19)
InChIKeyGCAQPJWNQNPCAU-UHFFFAOYSA-N
XLogP4.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide (CID 3379555) is 3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide is O=C(CCSCc1ccccc1Cl)NC1CCCCC1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide?
The InChIKey is GCAQPJWNQNPCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c17-15-9-5-4-6-13(15)12-20-11-10-16(19)18-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,10-12H2,(H,18,19).
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide?
3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide has a molecular weight of 311.88 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexylpropanamide is sourced from PubChem (CID 3379555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).